Journal
PHYSICAL REVIEW LETTERS
Volume 85, Issue 15, Pages 3213-3216Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.85.3213
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We propose a time-dependent boundary condition coupling an atomistic simulation system to linear surroundings such that reflection of elastic waves across the boundary is minimized. Interdomain interactions expressed in terms of memory kernel functions within linear-response theory are treated in a natural dynamical manner, albeit numerically. The approach is shown to give significantly reduced phonon reflections at the domain boundaries relative to existing coupling methods. In addition, we demonstrate that the framework is also effective in the context of static relaxation of displacement fields associated with embedded inhomogeneities.
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